N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide

C19H16F3N3O2 — CID 108969688

IUPACN-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O2/c1-18(2,16(26)24-13-9-7-12(11-23)8-10-13)17(27)25-15-6-4-3-5-14(15)19(20,21)22/h3-10H,1-2H3,(H,24,26)(H,25,27)
InChIKeyNXKQBBJJTIYHIZ-UHFFFAOYSA-N
MW375.35 g/mol
LogP4.18
Rot. Bonds4

About N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide

N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide (PubChem CID 108969688) has the molecular formula C19H16F3N3O2 and a molecular weight of 375.35 g/mol. Its IUPAC name is N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
PubChem CID108969688
Molecular FormulaC19H16F3N3O2
Molecular Weight375.35 g/mol
Exact Mass375.12
IUPAC NameN-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
SMILESCC(C)(C(=O)Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C19H16F3N3O2/c1-18(2,16(26)24-13-9-7-12(11-23)8-10-13)17(27)25-15-6-4-3-5-14(15)19(20,21)22/h3-10H,1-2H3,(H,24,26)(H,25,27)
InChIKeyNXKQBBJJTIYHIZ-UHFFFAOYSA-N
XLogP4.18
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(2-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108968904
1-(4-cyanophenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 127058276
N-(3-chloro-2-methylphenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969063
N'-(2-tert-butylphenyl)-N-(4-cyanophenyl)oxamide
CID 108519483
N-(4-cyanophenyl)-2,2-difluoropropanamide
CID 142563454
N-(4-chlorophenyl)-N'-(4-cyanophenyl)-2,2-dimethylpropanediamide
CID 108969023
N-(4-cyanophenyl)-N'-(2,4-difluorophenyl)-2,2-dimethylpropanediamide
CID 108970065
N-(4-cyanophenyl)-2,2-dimethyl-N'-(2-morpholin-4-ylphenyl)propanediamide
CID 108969937
N-(2,3-dimethylphenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108968156
N-(4-cyanophenyl)-2,2-dimethyl-N'-(4-propan-2-ylphenyl)propanediamide
CID 108968519
N-(2-tert-butylphenyl)-2,2-dimethyl-N'-(4-methylphenyl)propanediamide
CID 108967447
N-(4-cyanophenyl)-N'-(4-methoxyphenyl)-2,2-dimethylpropanediamide
CID 108969446

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide (CID 108969688) is N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide is CC(C)(C(=O)Nc1ccc(C#N)cc1)C(=O)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is NXKQBBJJTIYHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O2/c1-18(2,16(26)24-13-9-7-12(11-23)8-10-13)17(27)25-15-6-4-3-5-14(15)19(20,21)22/h3-10H,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide?
N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 375.35 g/mol, XLogP of 4.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 108969688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).